2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine

C16H25N3 — CID 13162078

IUPAC2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
SMILESc1cc(CCN2CCN3CCCCCC3C2)ccn1
InChIInChI=1S/C16H25N3/c1-2-4-16-14-18(12-13-19(16)10-3-1)11-7-15-5-8-17-9-6-15/h5-6,8-9,16H,1-4,7,10-14H2
InChIKeyULHWXQDVXNWNER-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.18
Rot. Bonds3

About 2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine

2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine (PubChem CID 13162078) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine.

Molecular Properties

Compound Name2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
PubChem CID13162078
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
SMILESc1cc(CCN2CCN3CCCCCC3C2)ccn1
InChIInChI=1S/C16H25N3/c1-2-4-16-14-18(12-13-19(16)10-3-1)11-7-15-5-8-17-9-6-15/h5-6,8-9,16H,1-4,7,10-14H2
InChIKeyULHWXQDVXNWNER-UHFFFAOYSA-N
XLogP2.18
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine with MolForge

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Related Compounds

2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162074
2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79006299
2-[2-(4-chlorophenyl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925920
2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,3-thiazole
CID 79930238
(3S)-1-[2-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)azepane
CID 97059249
2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
[1-(2-pyridin-4-ylethyl)pyrrolidin-3-yl]methanamine
CID 60904509
2-(2-piperidin-1-ylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 127337010
2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,3-thiazole
CID 79939636
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]-1,3-thiazole
CID 79926250
(3R)-N-phenyl-1-(2-pyridin-4-ylethyl)piperidin-3-amine
CID 124590956

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine?
The IUPAC name of 2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine (CID 13162078) is 2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine.
What is the SMILES notation for 2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine?
The canonical SMILES for 2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine is c1cc(CCN2CCN3CCCCCC3C2)ccn1.
What is the InChIKey of 2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine?
The InChIKey is ULHWXQDVXNWNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-2-4-16-14-18(12-13-19(16)10-3-1)11-7-15-5-8-17-9-6-15/h5-6,8-9,16H,1-4,7,10-14H2.
What are the key properties of 2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine?
2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine has a molecular weight of 259.40 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine is sourced from PubChem (CID 13162078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).